*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Xe_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Xe_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 54 max.occupied.N 5 total.electron 54.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1259.6551552279288 -1259.6551552279288 n= 2 l= 0 -195.8603094582568 -195.8603094582568 n= 2 l= 1 -172.1670213015984 -184.0575045916846 n= 3 l= 0 -40.0297800340406 -40.0297800340406 n= 3 l= 1 -32.8565103001720 -35.1139871387935 n= 3 l= 2 -23.7021505472939 -24.1787000242755 n= 4 l= 0 -7.2105063071754 -7.2105063071754 n= 4 l= 1 -5.0200471588037 -5.4697203022332 n= 4 l= 2 -2.1282072549968 -2.2006347753120 n= 5 l= 0 -0.7160070863775 -0.7160070863775 n= 5 l= 1 -0.2832592979983 -0.3279917170296 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4573.8801046618892 Ekin = 7953.6196030316059 EHart = 2944.9960334199645 Exc = -186.0164097192678 Eec = -18175.8063872399653 Etot = Ekin + EHart + Exc + Eec Etot = -7463.2071605076626 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3141.8318656385 3141.8318656385 L=0, dif of log deris for semi local = 2641.0293590238 2641.0293590238 L=1, dif of log deris for all electrons = 0.9648085065 0.1387303790 L=1, dif of log deris for semi local = 0.0010214177 0.0019138379 L=2, dif of log deris for all electrons = 0.0271843983 1.1952671582 L=2, dif of log deris for semi local = 0.0268436517 1.0996690401 L=3, dif of log deris for all electrons = 1.1023709275 7.3729418473 L=3, dif of log deris for semi local = 2.3119701436 14.7572160173 *********************************************************** ** Core electron densities for PCC ** ***********************************************************